Structure of PDB 2jed Chain A Binding Site BS01

Receptor Information
>2jed Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIEDFELHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVEC
TMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCH
KFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFG
MCKENMLGDAKTNEFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLI
GQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGV
RGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPR
LSFADRALINSMDQNMFRNFSFMNPG
Ligand information
Ligand IDLG8
InChIInChI=1S/C28H27N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3/q+1/p+1/b25-20+,26-24+/t17-/m1/s1
InChIKeyOYDDKWPGAIBVKO-JQQWWDHGSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3C[C@@H](CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
ACDLabs 10.04O=C3C(=C1\C=[N+](c2ccccc12)C)C(\C(=O)N3)=C5\c4ccccc4[N+]6=C5CC(CN(C)C)CC6
OpenEye OEToolkits 1.5.0C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3CC(CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6
CACTVS 3.341CN(C)C[CH]1CC[N+]2=C(C1)C(c3ccccc23)=C4C(=O)NC(=O)C4=C5C=[N+](C)c6ccccc56
CACTVS 3.341CN(C)C[C@@H]1CC[N+]2=C(C1)\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N+](C)c6ccccc56
FormulaC28 H28 N4 O2
Name3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
ChEMBL
DrugBank
ZINCZINC000103548401
PDB chain2jed Chain A Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jed Improved Expression of Kinases in Baculovirus-Infected Insect Cells Upon Addition of Specific Kinase Inhibitors to the Culture Helpful for Structural Studies.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L386 G387 F391 V394 A407 K409 T442 E459 L461 D465 L511 D522 F664
Binding residue
(residue number reindexed from 1)		L12 G13 F17 V20 A33 K35 T68 E85 L87 D91 L137 D148 F290
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D504 K506 D508 N509 D522 T542
Catalytic site (residue number reindexed from 1) D130 K132 D134 N135 D148 T168
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004697 diacylglycerol-dependent serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jed, PDBe:2jed, PDBj:2jed
PDBsum2jed
PubMed
UniProtQ04759|KPCT_HUMAN Protein kinase C theta type (Gene Name=PRKCQ)

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